Wall clock time and date at job start Wed Jan 15 2020 11:57:06 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031639209.mol2 36 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. C 13 H 12 N 4 O 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 73.558445 kcal Electronic energy + Delta-G solvation = -26120.982997 eV Core-core repulsion = 21676.110397 eV Total energy + Delta-G solvation = -4444.872600 eV Dipole moment from CM2 point charges = 12.38434 debye Charge on system = -1 No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.076 amu Computer time = 59.33 seconds In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.50 -11.71 15.72 -13.01 -0.20 -11.91 16 2 C 0.60 12.10 7.81 -12.48 -0.10 12.00 16 3 N -0.72 -10.10 5.55 -61.35 -0.34 -10.44 16 4 C 0.11 1.13 5.79 -4.04 -0.02 1.10 16 5 C 0.11 0.90 5.79 -4.04 -0.02 0.88 16 6 N -0.72 -4.94 5.51 -61.25 -0.34 -5.28 16 7 C 0.57 5.27 7.77 -12.33 -0.10 5.17 16 8 O -0.52 -6.89 16.35 5.32 0.09 -6.81 16 9 C -0.10 -0.80 5.87 -104.97 -0.62 -1.42 16 10 C -0.07 -0.34 9.54 -39.09 -0.37 -0.71 16 11 C -0.11 -0.52 10.02 -39.68 -0.40 -0.92 16 12 C -0.06 -0.50 6.31 -104.21 -0.66 -1.16 16 13 C 0.24 2.84 10.26 -38.85 -0.40 2.44 16 14 C -0.07 -0.69 9.64 -38.92 -0.38 -1.07 16 15 O -0.61 -11.35 18.54 -56.57 -1.05 -12.40 16 16 O -0.48 -8.26 15.05 -56.57 -0.85 -9.11 16 17 C 0.09 1.02 7.74 35.94 0.28 1.30 16 18 C -0.03 -0.60 6.69 -83.92 -0.56 -1.16 16 19 N -0.51 -9.45 10.83 24.03 0.26 -9.19 16 20 S 0.48 8.51 24.20 -107.50 -2.60 5.91 16 21 N -0.58 -13.94 12.18 28.50 0.35 -13.60 16 22 C 0.37 9.91 8.19 -17.49 -0.14 9.77 16 23 O -0.59 -18.64 17.64 -37.39 -0.66 -19.30 16 24 H 0.41 5.04 7.96 -40.82 -0.32 4.72 16 25 H 0.08 0.76 8.14 -51.93 -0.42 0.34 16 26 H 0.08 0.76 8.14 -51.93 -0.42 0.33 16 27 H 0.08 0.71 8.14 -51.93 -0.42 0.29 16 28 H 0.08 0.71 8.14 -51.93 -0.42 0.29 16 29 H 0.40 1.57 6.50 -40.82 -0.27 1.31 16 30 H 0.15 0.18 6.39 -52.49 -0.34 -0.15 16 31 H 0.17 0.26 8.06 -52.49 -0.42 -0.16 16 32 H 0.17 1.86 7.65 -52.49 -0.40 1.46 16 33 H 0.34 5.27 9.30 45.56 0.42 5.70 16 34 H 0.06 0.59 8.14 -51.93 -0.42 0.17 16 35 H 0.07 0.59 8.14 -51.93 -0.42 0.17 16 LS Contribution 337.70 15.07 5.09 5.09 Total: -1.00 -38.73 337.70 -7.61 -46.34 The number of atoms in the molecule is 35 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 119.899 kcal (2) G-P(sol) polarization free energy of solvation -38.731 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 81.168 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.610 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.340 kcal (6) G-S(sol) free energy of system = (1) + (5) 73.558 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031639209.mol2 36 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.4966 C 1.215948 1 0.000000 0 0.000000 0 1 0 0 0.6042 N 1.347687 1 119.998643 1 0.000000 0 2 1 0 -0.7236 C 1.465003 1 120.002414 1 -0.025623 1 3 2 1 0.1112 C 1.530064 1 109.469984 1 180.025623 1 4 3 2 0.1087 N 1.465003 1 109.469984 1 180.025623 1 5 4 3 -0.7161 C 1.347687 1 120.002370 1 180.025623 1 6 5 4 0.5666 O 1.215525 1 119.996857 1 -0.025623 1 7 6 5 -0.5199 C 1.478545 1 120.002885 1 180.025623 1 7 6 5 -0.1037 C 1.397253 1 120.127894 1 -0.025623 1 9 7 6 -0.0729 C 1.380609 1 120.234103 1 179.974377 1 10 9 7 -0.1077 C 1.381432 1 120.270774 1 0.025623 1 11 10 9 -0.0571 C 1.396025 1 119.889608 1 -0.025623 1 12 11 10 0.2439 C 1.388473 1 120.259613 1 -0.254077 1 13 12 11 -0.0698 Xx 1.570546 1 106.895754 1 179.974377 1 13 12 11 O 1.420025 1 126.475923 1 180.025623 1 15 13 12 -0.6133 O 1.420832 1 107.050183 1 0.025623 1 15 13 12 -0.4836 C 1.426412 1 108.821667 1 -0.025623 1 17 15 13 0.0933 C 1.475127 1 119.999107 1 179.974377 1 2 1 3 -0.0272 N 1.311689 1 122.580657 1 179.706082 1 19 2 1 -0.5063 S 1.561993 1 108.938377 1 179.894174 1 20 19 2 0.4774 N 1.693405 1 97.396201 1 0.327908 1 21 20 19 -0.5783 C 1.309235 1 106.299074 1 -0.187679 1 22 21 20 0.3744 O 1.357953 1 123.736152 1 179.974377 1 23 22 21 -0.5932 H 0.970103 1 119.998489 1 180.025623 1 3 2 1 0.4082 H 1.090003 1 109.471755 1 60.003332 1 4 3 2 0.0757 H 1.090012 1 109.472970 1 -60.001595 1 4 3 2 0.0756 H 1.089931 1 109.469551 1 -59.997744 1 5 4 3 0.0818 H 1.090003 1 109.470499 1 60.000545 1 5 4 3 0.0819 H 0.970102 1 119.999086 1 -0.025623 1 6 5 4 0.4045 H 1.079971 1 119.882169 1 -0.048887 1 10 9 7 0.1522 H 1.079982 1 119.866932 1 179.974377 1 11 10 9 0.1653 H 1.080014 1 120.200291 1 -179.729463 1 14 13 12 0.1741 H 0.966960 1 114.002627 1 179.974377 1 16 15 13 0.3405 H 1.090017 1 109.501903 1 -119.985863 1 18 17 15 0.0650 H 1.090065 1 109.465416 1 119.967367 1 18 17 15 0.0651 0 0.000000 0 0.000000 0 0.000000 0 0 0 0